2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-N-(3-tert-butyl-1-phenylpyrazol-5-yl)acetamide

C24H34N4O — CID 124742746

IUPAC2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-N-(3-tert-butyl-1-phenylpyrazol-5-yl)acetamide
SMILESCC(C)(C)c1cc(NC(=O)CN2CC[C@H]3CCCC[C@H]3C2)n(-c2ccccc2)n1
InChIInChI=1S/C24H34N4O/c1-24(2,3)21-15-22(28(26-21)20-11-5-4-6-12-20)25-23(29)17-27-14-13-18-9-7-8-10-19(18)16-27/h4-6,11-12,15,18-19H,7-10,13-14,16-17H2,1-3H3,(H,25,29)/t18-,19+/m1/s1
InChIKeyYFLXIDPCNZJUOK-MOPGFXCFSA-N
MW394.56 g/mol
LogP4.62
Rot. Bonds4

About 2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-N-(3-tert-butyl-1-phenylpyrazol-5-yl)acetamide

2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-N-(3-tert-butyl-1-phenylpyrazol-5-yl)acetamide (PubChem CID 124742746) has the molecular formula C24H34N4O and a molecular weight of 394.56 g/mol. Its IUPAC name is 2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-N-(3-tert-butyl-1-phenylpyrazol-5-yl)acetamide.

Molecular Properties

Compound Name2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-N-(3-tert-butyl-1-phenylpyrazol-5-yl)acetamide
PubChem CID124742746
Molecular FormulaC24H34N4O
Molecular Weight394.56 g/mol
Exact Mass394.27
IUPAC Name2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-N-(3-tert-butyl-1-phenylpyrazol-5-yl)acetamide
SMILESCC(C)(C)c1cc(NC(=O)CN2CC[C@H]3CCCC[C@H]3C2)n(-c2ccccc2)n1
InChIInChI=1S/C24H34N4O/c1-24(2,3)21-15-22(28(26-21)20-11-5-4-6-12-20)25-23(29)17-27-14-13-18-9-7-8-10-19(18)16-27/h4-6,11-12,15,18-19H,7-10,13-14,16-17H2,1-3H3,(H,25,29)/t18-,19+/m1/s1
InChIKeyYFLXIDPCNZJUOK-MOPGFXCFSA-N
XLogP4.62
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.56
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-N-(3-tert-butyl-1-phenylpyrazol-5-yl)acetamide with MolForge

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Related Compounds

ethyl 4-[2-[(3-tert-butyl-1-phenylpyrazol-5-yl)amino]-2-oxoethyl]piperazine-1-carboxylate
CID 27994543
N-(3-tert-butyl-1-phenylpyrazol-5-yl)-2-[4-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]piperazin-1-yl]acetamide
CID 30666033
[2-[(3-tert-butyl-1-phenylpyrazol-5-yl)amino]-2-oxoethyl] 2-cyclopentylacetate
CID 7722369
N-(3-tert-butyl-1-phenylpyrazol-5-yl)-2-(2,4-dioxo-1,3-diazaspiro[4.6]undecan-3-yl)acetamide
CID 38852167
N-(3-tert-butyl-1-phenylpyrazol-5-yl)-2-phenylsulfanylacetamide
CID 4259022
2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-N-(2-methylphenyl)acetamide
CID 11940545
2-[3-(hydroxymethyl)piperidin-1-yl]-N-[3-(4-methylphenyl)-1-phenylpyrazol-5-yl]acetamide
CID 112773177
N-(3-cyclopropyl-1-phenylpyrazol-5-yl)-2-[3-(hydroxymethyl)pyrrolidin-1-yl]acetamide
CID 111543790
N-(3-tert-butyl-1-phenylpyrazol-5-yl)-2-pyrimidin-2-ylsulfanylacetamide
CID 16613947
N-(3-tert-butyl-1-phenylpyrazol-5-yl)-3-chloro-2,2-dimethylpropanamide
CID 42730449
N-[3-tert-butyl-1-(4-fluorophenyl)pyrazol-5-yl]-3-cyclopentylpropanamide
CID 42731482
2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-N-(2-phenylphenyl)acetamide
CID 11940894

Frequently Asked Questions

What is the IUPAC name of 2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-N-(3-tert-butyl-1-phenylpyrazol-5-yl)acetamide?
The IUPAC name of 2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-N-(3-tert-butyl-1-phenylpyrazol-5-yl)acetamide (CID 124742746) is 2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-N-(3-tert-butyl-1-phenylpyrazol-5-yl)acetamide.
What is the SMILES notation for 2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-N-(3-tert-butyl-1-phenylpyrazol-5-yl)acetamide?
The canonical SMILES for 2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-N-(3-tert-butyl-1-phenylpyrazol-5-yl)acetamide is CC(C)(C)c1cc(NC(=O)CN2CC[C@H]3CCCC[C@H]3C2)n(-c2ccccc2)n1.
What is the InChIKey of 2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-N-(3-tert-butyl-1-phenylpyrazol-5-yl)acetamide?
The InChIKey is YFLXIDPCNZJUOK-MOPGFXCFSA-N. The full InChI is InChI=1S/C24H34N4O/c1-24(2,3)21-15-22(28(26-21)20-11-5-4-6-12-20)25-23(29)17-27-14-13-18-9-7-8-10-19(18)16-27/h4-6,11-12,15,18-19H,7-10,13-14,16-17H2,1-3H3,(H,25,29)/t18-,19+/m1/s1.
What are the key properties of 2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-N-(3-tert-butyl-1-phenylpyrazol-5-yl)acetamide?
2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-N-(3-tert-butyl-1-phenylpyrazol-5-yl)acetamide has a molecular weight of 394.56 g/mol, XLogP of 4.62, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-N-(3-tert-butyl-1-phenylpyrazol-5-yl)acetamide is sourced from PubChem (CID 124742746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).